diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate

C14H23NO5 — CID 54461475

IUPACdiethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC)CCN1C(C)=O
InChIInChI=1S/C14H23NO5/c1-5-11-8-9-15(10(4)16)14(11,12(17)19-6-2)13(18)20-7-3/h11H,5-9H2,1-4H3
InChIKeyXBXLKRFKEWSJDU-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.13
Rot. Bonds5

About diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate (PubChem CID 54461475) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate
PubChem CID54461475
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namediethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC)CCN1C(C)=O
InChIInChI=1S/C14H23NO5/c1-5-11-8-9-15(10(4)16)14(11,12(17)19-6-2)13(18)20-7-3/h11H,5-9H2,1-4H3
InChIKeyXBXLKRFKEWSJDU-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate (CID 54461475) is diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(CC)CCN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate?
The InChIKey is XBXLKRFKEWSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-11-8-9-15(10(4)16)14(11,12(17)19-6-2)13(18)20-7-3/h11H,5-9H2,1-4H3.
What are the key properties of diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 54461475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).